| General Information | |
|---|---|
| ZINC ID | ZINC000095589485 |
| Molecular Weight (Da) | 493 |
| SMILES | CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 |
| Molecular Formula | C25F3N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.733 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 34 |
| LogP | 7.094 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 58.23 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | + |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9523521 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.71 |
| Xlogp3 | 6.1 |
| Wlogp | 7.86 |
| Mlogp | 3.92 |
| Silicos-it log p | 4.41 |
| Consensus log p | 5.2 |
| Esol log s | -6.4 |
| Esol solubility (mg/ml) | 1.95E-04 |
| Esol solubility (mol/l) | 3.96E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 3.88E-05 |
| Ali solubility (mol/l) | 7.87E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.88 |
| Silicos-it solubility (mg/ml) | 6.51E-07 |
| Silicos-it solubility (mol/l) | 1.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.355 |
| Logd | 4.818 |
| Logp | 6.172 |
| F (20%) | 0.003 |
| F (30%) | 0.022 |
| Mdck | 1.86E-05 |
| Ppb | 1.0071 |
| Vdss | 0.999 |
| Fu | 0.007 |
| Cyp1a2-inh | 0.332 |
| Cyp1a2-sub | 0.769 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.074 |
| Cl | 10.686 |
| T12 | 0.044 |
| H-ht | 0.994 |
| Dili | 0.99 |
| Roa | 0.221 |
| Fdamdd | 0.446 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.052 |
| Respiratory | 0.532 |
| Bcf | 1.737 |
| Igc50 | 5.009 |
| Lc50 | 6.043 |
| Lc50dm | 7.008 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.396 |
| Nr-aromatase | 0.987 |
| Nr-er | 0.568 |
| Nr-er-lbd | 0.294 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.826 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.515 |
| Sr-mmp | 0.89 |
| Sr-p53 | 0.459 |
| Vol | 476.634 |
| Dense | 1.033 |
| Flex | 20 |
| Nstereo | 0.55 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.358 |
| Fsp3 | 2.25 |
| Mce-18 | 0.28 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.448 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |